ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate

C20H20O4S — CID 162418874

IUPACethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate
SMILESCCOC(=O)[C@@H]1C2C(S(=O)(=O)c3ccccc3)C[C@@]21c1ccccc1
InChIInChI=1S/C20H20O4S/c1-2-24-19(21)18-17-16(25(22,23)15-11-7-4-8-12-15)13-20(17,18)14-9-5-3-6-10-14/h3-12,16-18H,2,13H2,1H3/t16?,17?,18-,20+/m0/s1
InChIKeyLDKJIJUUSTYRNL-QQGUTBHFSA-N
MW356.44 g/mol
LogP2.98
Rot. Bonds5

About ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate

ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate (PubChem CID 162418874) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate
PubChem CID162418874
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Nameethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate
SMILESCCOC(=O)[C@@H]1C2C(S(=O)(=O)c3ccccc3)C[C@@]21c1ccccc1
InChIInChI=1S/C20H20O4S/c1-2-24-19(21)18-17-16(25(22,23)15-11-7-4-8-12-15)13-20(17,18)14-9-5-3-6-10-14/h3-12,16-18H,2,13H2,1H3/t16?,17?,18-,20+/m0/s1
InChIKeyLDKJIJUUSTYRNL-QQGUTBHFSA-N
XLogP2.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]propanoate
CID 59285460
Ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate
CID 67084590
Ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(2,4-difluorophenyl)propanoate
CID 67305208
Ethyl 2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)propanoate
CID 67434897
Methyl 4-(4-fluorophenyl)sulfonyl-3-phenylbutanoate
CID 69980737
ethyl 2-(4-cyclopropylsulfonylphenyl)-3-[(1R,3R)-3-fluorocyclopentyl]propanoate
CID 70951661
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate?
The IUPAC name of ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate (CID 162418874) is ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate.
What is the SMILES notation for ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate?
The canonical SMILES for ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate is CCOC(=O)[C@@H]1C2C(S(=O)(=O)c3ccccc3)C[C@@]21c1ccccc1.
What is the InChIKey of ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate?
The InChIKey is LDKJIJUUSTYRNL-QQGUTBHFSA-N. The full InChI is InChI=1S/C20H20O4S/c1-2-24-19(21)18-17-16(25(22,23)15-11-7-4-8-12-15)13-20(17,18)14-9-5-3-6-10-14/h3-12,16-18H,2,13H2,1H3/t16?,17?,18-,20+/m0/s1.
What are the key properties of ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate?
ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate is sourced from PubChem (CID 162418874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).